N-Benzoyl-1-methylcytosine

1 2D Structure

N-Benzoyl-1-Methylcytosine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(1-methyl-2-oxopyrimidin-4-yl)benzamide

2.1.2 InChI

InChI=1S/C12H11N3O2/c1-15-8-7-10(14-12(15)17)13-11(16)9-5-3-2-4-6-9/h2-8H,1H3,(H,13,14,16,17)

2.1.3 InChI Key

UJENRKCFOQVRPT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C=CC(=NC1=O)NC(=O)C2=CC=CC=C2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl10001691

2.3 Create Date

2007-12-06

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₁N₃O₂
Molecular Weight	229.23 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	229.085126602 g/mol
Monoisotopic Mass	229.085126602 g/mol
Topological Polar Surface Area	61.8 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	381
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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